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ASINEX-ZINC00417131

 MMsINC code: MMs00131874
Type: Neutral
Formula: C19H23ClN3+
SMILES:   Clc1ccc(cc1)-c1[nH+]c2n(C=CC(=C2)C)c1NCCC(C)C
InChI:   InChI=1/C19H22ClN3/c1-13(2)8-10-21-19-18(15-4-6-16(20)7-5-15)22-17-12-14(3)9-11-23(17)19/h4-7,9,11-13,21H,8,10H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.867 g/mol  logS: -5.71834  SlogP: 4.9682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0548043  Sterimol/B1: 2.18537  Sterimol/B2: 2.9658  Sterimol/B3: 3.10791
  Sterimol/B4: 13.2257  Sterimol/L: 14.7492 
 
 Surface and Volume Properties
  Accessible surface: 616.008  Positive charged surface: 387.138  Negative charged surface: 228.871  Volume: 335
  Hydrophobic surface: 512.989  Hydrophilic surface: 103.019
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 3
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00131875
ASINEX-ZINC00417131